Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:08:25 UTC |
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Update Date | 2022-03-07 02:57:01 UTC |
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HMDB ID | HMDB0041453 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | D8'-Merulinic acid C |
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Description | D8'-Merulinic acid C, also known as D8'-merulinate C, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review very few articles have been published on D8'-Merulinic acid C. |
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Structure | CCCCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1 InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/b10-9+ |
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Synonyms | Value | Source |
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D8'-Merulinate C | Generator | 2-(8-Heptadecenyl)-6-hydroxybenzoic acid | HMDB | 6-(8-Heptadecenyl)salicylic acid | HMDB | Geranicardic acid | HMDB | Merulinic acid C | HMDB | 2-[(8E)-Heptadec-8-en-1-yl]-6-hydroxybenzoate | Generator |
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Chemical Formula | C24H38O3 |
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Average Molecular Weight | 374.5567 |
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Monoisotopic Molecular Weight | 374.282095082 |
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IUPAC Name | 2-[(8E)-heptadec-8-en-1-yl]-6-hydroxybenzoic acid |
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Traditional Name | 2-[(8E)-heptadec-8-en-1-yl]-6-hydroxybenzoic acid |
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CAS Registry Number | 69506-63-4 |
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SMILES | CCCCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1 |
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InChI Identifier | InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/b10-9+ |
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InChI Key | NRSDQEWAMHRTMK-MDZDMXLPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Salicylic acids |
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Alternative Parents | |
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Substituents | - Salicylic acid
- Benzoic acid
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 33 - 33.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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D8'-Merulinic acid C,1TMS,isomer #1 | CCCCCCCC/C=C/CCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C | 2965.2 | Semi standard non polar | 33892256 | D8'-Merulinic acid C,1TMS,isomer #2 | CCCCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O | 3066.0 | Semi standard non polar | 33892256 | D8'-Merulinic acid C,2TMS,isomer #1 | CCCCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C | 3026.4 | Semi standard non polar | 33892256 | D8'-Merulinic acid C,1TBDMS,isomer #1 | CCCCCCCC/C=C/CCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C | 3200.2 | Semi standard non polar | 33892256 | D8'-Merulinic acid C,1TBDMS,isomer #2 | CCCCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O | 3298.0 | Semi standard non polar | 33892256 | D8'-Merulinic acid C,2TBDMS,isomer #1 | CCCCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C | 3454.6 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - D8'-Merulinic acid C GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-8952000000-3b48e5f332c2fb1a22a9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - D8'-Merulinic acid C GC-MS (2 TMS) - 70eV, Positive | splash10-0udi-9411460000-21038d806a03ac6ac9e4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - D8'-Merulinic acid C GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - D8'-Merulinic acid C GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 10V, Negative-QTOF | splash10-00fr-0009000000-1cf01d184d2170d0965e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 20V, Negative-QTOF | splash10-004i-0009000000-f04f8c79d8c79d704825 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 40V, Negative-QTOF | splash10-004i-1249000000-0cb2f930314827f89cdf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 10V, Negative-QTOF | splash10-00di-0009000000-114f5b5602e5722edc00 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 20V, Negative-QTOF | splash10-00b9-0109000000-56140d38f3001a7ddc09 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 40V, Negative-QTOF | splash10-05fu-4974000000-12e88018e34624a70d8a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 10V, Positive-QTOF | splash10-056r-0009000000-e1a3194e39d3c1ffdd22 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 20V, Positive-QTOF | splash10-056r-3539000000-ee47249144fee516867f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 40V, Positive-QTOF | splash10-006x-5980000000-c50d90f3f50361f719c9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 10V, Positive-QTOF | splash10-004i-0009000000-a12ba992655f7825daed | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 20V, Positive-QTOF | splash10-0570-2549000000-4166746cb0d9596a2413 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - D8'-Merulinic acid C 40V, Positive-QTOF | splash10-000x-9701000000-280ab0ae25e3202879e2 | 2021-09-22 | Wishart Lab | View Spectrum |
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